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Dissertation / PhD Thesis/Book | PreJuSER-37599 |
2003
Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
Jülich
Please use a persistent id in citations: http://hdl.handle.net/2128/202
Report No.: Juel-4126
Abstract: In the present thesis ab initio electronic structure calculations in the framework of the density functional theory are presented for defect complexes in the semiconductors Si and Ge. We have used the Korringa-Kohn-Rostoker Greensfunction method, which we have generalised such that also large lattice relaxations can be treated. The electronic and the geometrical structure of such complexes are calculated, as well as nuclear quantities related to hyperfine interactions, as e.g. the electric field gradient (EFG), the isomer shift (IS) and the hyperfine field (HF). The aim is a comparison with experimental results; therefore defect complexes containing the probe atoms $^{111}$Cd or $^{119}$Sn are investigated. These nuclei are frequently used in perturbed angular correlation measurements and in M¨ossbauer-spectroscopy. We restricted ourselves to pair defects, consisting of the implanted probe atom and a single intrinsic defect.
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